Version2.2 2021-02-04T22:24:49Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 18-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(c(c1)CN2C(=O)[C@@H]3[C@@H]([NH2+][C@@]4([C@@H]3C2=O)c5ccccc5NC4=O)CCC(=O)[O-])Cl C08789865 RHF 6-31G(d) (6D,7F) c1ccc(c(c1)CN2C(=O)[C@@H]3[C@@H]([NH2+][C@@]4([C@@H]3C2=O)c5ccccc5NC4=O)CCC(=O)[O-])Cl C01[X(C23H20Cl1N3O5)] 150 C1 524 [O-]C(=O)CC[C@@H]1[NH2+][C@]2([C@H]3[C@@H]1C(=O)N(C3=O)Cc1ccccc1Cl)C(=O)Nc1c2cccc1 [O-]C(=O)CC[C@@H]1[NH2+][C@]2([C@H]3[C@@H]1C(=O)N(C3=O)Cc1ccccc1Cl)C(=O)Nc1c2cccc1 [O-]C(=O)CC[C@@H]1[NH2+][C@]2([C@H]3[C@@H]1C(=O)N(Cc4ccccc4Cl)C3=O)C(=O)Nc5ccccc25 InChIKey=WAOXBBSUUZMITJ-QYUDBREXSA-N InChI=1S/C23H20ClN3O5/c24-14-7-3-1-5-12(14)11-27-20(30)18-16(9-10-17(28)29)26-23(19(18)21(27)31)13-6-2-4-8-15(13)25-22(23)32/h1-8,16,18-19,26H,9-11H2,(H,25,32)(H,28,29)/t16-,18+,19-,23+/m0/s1 InChI=1/C23H20ClN3O5/c24-14-7-3-1-5-12(14)11-27-20(30)18-16(9-10-17(28)29)26-23(19(18)21(27)31)13-6-2-4-8-15(13)25-22(23)32/h1-8,16,18-19,26H,9-11H2,(H,25,32)(H,28,29)/t16-,18+,19-,23+/m0/s1/f/h25-26H c1ccc(c(c1)CN2C(=O)[C@@H]3[C@@H]([NH2+][C@@]4([C@@H]3C2=O)c5ccccc5NC4=O)CCC(=O)[O-])Cl C01[X(C23H20Cl1N3O5)] 150 C01 524 [O-]C(=O)CC[C@@H]1[NH2+][C@]2([C@H]3[C@@H]1C(=O)N(C3=O)Cc1ccccc1Cl)C(=O)Nc1c2cccc1 OC(=O)CC[C@@H]1N[C@]2([C@H]3[C@@H]1C(=O)N(C3=O)C[C]1[CH][CH][CH][CH][C]1Cl)C(=O)N[C]1[C]2[CH][CH][CH][CH]1 OC(=O)CC[C@@H]1N[C@]2([C]3[CH][CH][CH][CH][C]3NC2=O)[C@H]4[C@@H]1C(=O)N(C[C]5[CH][CH][CH][CH][C]5Cl)C4=O InChIKey=WAOXBBSUUZMITJ-QYUDBREXSA-N InChI=1S/C23H20ClN3O5/c24-14-7-3-1-5-12(14)11-27-20(30)18-16(9-10-17(28)29)26-23(19(18)21(27)31)13-6-2-4-8-15(13)25-22(23)32/h1-8,16,18-19,26H,9-11H2,(H,25,32)(H,28,29)/t16-,18+,19-,23+/m0/s1 InChI=1/C23H20ClN3O5/c24-14-7-3-1-5-12(14)11-27-20(30)18-16(9-10-17(28)29)26-23(19(18)21(27)31)13-6-2-4-8-15(13)25-22(23)32/h1-8,16,18-19,26H,9-11H2,(H,25,32)(H,28,29)/t16-,18+,19-,23+/m0/s1/f/h25,28H 3485.7606943325 -1879.8435317 1-A 14153.9779 118 406 524 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.82929 -20.59155 -20.56981 -20.56532 -20.56383 -20.53160 -15.63269 -15.62715 -15.60199 -11.38502 -11.37966 -11.37941 -11.36901 -11.32053 -11.30874 -11.30371 -11.29590 -11.29201 -11.28333 -11.27132 -11.26351 -11.25568 -11.25534 -11.25322 -11.25141 -11.25043 -11.24992 -11.24904 -11.24888 -11.24788 -11.24483 -11.23928 -10.56271 -8.03206 -8.02875 -8.02873 -1.45337 -1.44683 -1.43325 -1.42433 -1.35375 -1.31199 -1.29982 -1.27693 -1.20056 -1.16394 -1.12474 -1.12032 -1.10644 -1.06330 -1.05606 -1.02883 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12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 1.00783 12.00000 1.00783 14.00307 1.00783 1.00783 12.00000 12.00000 1.00783 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 15.99491 15.99491 34.96885 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 10587.7994 18774.2477 22571.9415 0.99992 0.00865 0.00956 -0.00882 0.99980 0.01774 -0.00940 -0.01783 0.99980 1 0.00818 0.00461 0.00384 0.17045 0.09613 0.07996 22.45 31.53 50.66 56.96 65.57 72.31 83.56 103.86 122.15 152.98 175.01 207.37 225.66 239.85 272.07 298.90 324.38 358.46 364.81 371.67 421.28 426.63 463.86 467.60 523.09 529.27 589.53 592.47 640.05 686.02 694.79 711.37 745.54 754.55 763.63 797.03 810.95 829.18 866.83 902.54 926.40 936.04 957.14 981.45 1007.06 1017.43 1060.37 1072.11 1081.98 1118.27 1141.71 1167.92 1199.81 1213.78 1223.46 1229.41 1246.36 1280.39 1294.88 1314.42 1337.84 1375.61 1380.79 1400.25 1423.96 1437.10 1444.90 1492.86 1511.72 1549.03 1555.88 1567.79 1589.79 1604.71 1606.29 1615.59 1625.14 1634.94 1646.84 1665.66 1679.98 1691.24 1730.25 1739.75 1749.17 1760.56 1766.95 1803.64 1857.02 1879.95 1888.64 1893.06 1899.70 1914.26 1940.92 1943.69 1961.36 1981.50 2016.58 2037.31 2045.26 2050.76 2064.15 2093.96 2112.44 2133.43 2150.81 2162.93 2184.19 2203.70 2228.17 2230.90 2249.91 2256.50 2303.22 2318.62 2342.63 2357.46 2364.26 2365.72 2383.03 2389.54 2553.25 2588.21 2593.78 2628.40 2855.29 2871.66 2950.28 2955.81 4606.35 4653.54 4691.63 4693.42 4708.25 4733.17 4762.34 4777.77 4806.08 4843.10 4847.86 4863.71 4868.59 4881.16 4887.26 4897.81 4920.50 5399.56 5584.12 5620.69 0.436900 0.461793 0.462737 0.378739 -1879.406632 -1879.381739 -1879.380795 -1879.464793 2.817307D-04 MUNgauss RevisionA2.1 retrievium 04-Feb-2021 DUDE c1ccc(c(c1)CN2C(=O)[C@@H]3[C@@H]([NH2+][C@@]4([C@@H]3C2=O)c5ccccc5NC4=O)CCC(=O)[O-])Cl C08789865 RHF 6-31G(d) (6D,10F) C1 453.109149 |X|Y|Z| 63.271555 90.516309 44.243019 63.279062 23 6 7 20 3 |36.858105| |13.766889|36.858105| |7.956960|13.773993|36.858105| |6.911007|7.963304|13.765401|36.858105| |7.865669|6.804402|7.860922|13.698459|36.858105| |13.776121|7.961451|6.907676|8.018164|13.699766|36.858105| |5.016357|4.414291|4.971094|7.442633|12.558854|7.589810|36.858105| |4.062978|3.720503|4.207037|5.856147|7.615905|5.487093|13.042418|53.358707| |3.210924|3.077508|3.544236|4.704849|5.260888|4.001924|7.610474|18.774007|36.858105| |2.959051|2.893585|3.381489|4.453692|4.732869|3.603896|6.610541|11.362230|16.038833|73.516695| |2.787174|2.680286|2.999507|3.706398|4.022947|3.329141|5.066358|11.041868|12.557055|13.984520|36.858105| |2.580270|2.549745|2.895613|3.506602|3.600670|2.988040|4.261101|8.302312|8.974187|12.515437|17.657133|0.500000| |2.384701|2.261270|2.456335|2.931584|3.229126|2.812949|4.051948|7.629312|7.339385|10.483811|12.209237|0.243043|36.858105| |2.140829|2.061343|2.243028|2.623859|2.803381|2.465449|3.370365|6.006467|5.682438|8.852017|8.872602|0.234699|17.604182|0.500000| |2.411139|2.240402|2.367026|2.766786|3.119225|2.837676|3.797646|6.947896|5.527042|7.805160|7.974304|0.167466|12.913626|0.251029|53.358707| |2.360757|2.139507|2.212833|2.573550|2.997770|2.812863|3.744105|6.146633|4.552911|6.941729|5.072359|0.112427|6.981052|0.150335|13.181112|0.500000| |2.151903|2.010177|2.107727|2.415995|2.681752|2.482894|3.174916|5.479359|4.351047|6.525640|5.883162|0.137557|9.227630|0.231339|25.854506|0.244432|0.500000| |2.614283|2.437202|2.566043|2.968763|3.315209|3.044235|3.832680|7.165887|5.272035|7.199649|7.801813|0.172470|7.916497|0.182864|17.781389|0.169323|0.259609|36.858105| |3.104540|2.922641|3.178905|3.844938|4.303646|3.717218|5.075740|11.062737|7.899718|9.493189|12.390982|0.240363|7.711409|0.169470|11.120368|0.140200|0.164375|12.361609|36.858105| |3.144220|3.041402|3.340228|3.942509|4.183117|3.634000|4.526384|8.948004|6.334465|8.276171|8.669116|0.219682|5.690599|0.139807|7.934247|0.109590|0.130767|8.727657|17.575968|0.500000| |3.965165|3.550744|3.808856|4.829203|6.088103|5.158668|7.640444|18.822521|8.262757|9.852185|7.913455|0.162560|5.720431|0.124904|8.254272|0.137487|0.128681|7.247162|12.495638|0.252030|36.858105| |4.474718|3.783590|3.820937|4.602309|6.056187|5.894652|6.678471|11.419185|5.554443|7.521141|5.349422|0.120171|4.413158|0.100914|6.809097|0.125609|0.112776|6.027981|7.799473|0.187256|16.032253|73.516695| |2.603475|2.378980|2.420742|2.716755|3.071092|2.981552|3.400224|5.820279|3.956347|5.685628|4.932724|0.116625|5.042327|0.123022|10.400893|0.151673|0.190979|12.559584|7.166218|0.171749|5.948541|10.701115|36.858105| |2.719846|2.412591|2.393139|2.665457|3.102122|3.137646|3.422108|5.522925|3.578562|5.258093|4.066248|0.095758|4.192731|0.100859|8.092170|0.155105|0.151452|7.215193|5.445472|0.131168|5.504013|11.207890|13.824992|36.858105| |2.494706|2.219261|2.160053|2.336585|2.665932|2.774983|2.827758|4.341217|2.851030|4.336336|3.158773|0.077590|3.239202|0.081259|5.775215|0.115537|0.114778|4.937579|3.998262|0.103000|4.054088|8.342637|7.981895|13.696697|36.858105| |2.245778|2.046047|2.001227|2.132698|2.362407|2.434414|2.459295|3.783513|2.554245|3.929722|2.884037|0.073099|2.938618|0.076275|5.093137|0.095446|0.104362|4.477603|3.604853|0.097117|3.456556|6.819487|6.900244|7.910927|13.760400|36.858105| |2.171044|2.018854|2.011061|2.151699|2.339997|2.350129|2.442292|3.859660|2.672939|4.088395|3.138660|0.081001|3.182040|0.084468|5.524649|0.094336|0.114688|5.166167|3.972725|0.109991|3.539700|6.657276|7.856574|6.783192|7.879876|13.701597|36.858105| |2.318165|2.162996|2.196104|2.401730|2.622315|2.563456|2.800275|4.628723|3.246953|4.835088|4.026452|0.102333|4.077291|0.107239|7.480182|0.113092|0.152012|8.056213|5.395197|0.146705|4.401450|7.906278|13.709741|7.966719|6.954354|8.062059|13.838399|36.858105| |2.180751|2.083291|2.160775|2.370454|2.520281|2.397329|2.696898|4.534125|3.344489|5.011369|4.372019|0.117078|4.380882|0.122104|7.494731|0.103809|0.154809|8.098306|5.588905|0.160382|4.141145|6.951741|8.353689|5.327823|4.617372|5.139395|7.635035|13.600216|53.358707| |2.277465|2.183735|2.312844|2.604187|2.773041|2.554938|3.065036|5.409915|4.193700|6.117401|6.116020|0.163570|6.147568|0.174123|10.359412|0.120777|0.201902|12.261371|7.684296|0.207759|4.905239|7.598741|8.014042|5.090977|4.077328|4.126929|5.271527|8.337934|19.133376|36.858105| |2.123670|2.072368|2.229885|2.511772|2.610318|2.364264|2.886489|5.043488|4.152637|6.261056|6.173016|0.186757|6.189597|0.199803|8.615999|0.106643|0.172462|7.767843|6.405090|0.179885|4.240729|6.431900|5.379111|3.899717|3.251200|3.293474|4.041150|5.544875|11.381144|15.938637|73.516695| |2.293517|2.159162|2.335708|2.796715|3.121875|2.725433|4.061804|6.972593|6.607281|10.967928|7.267098|0.161679|12.435701|0.247412|10.463274|0.207453|0.182112|5.140963|5.193132|0.114214|4.720332|6.835103|3.909990|3.582121|2.861446|2.554248|2.659732|3.213553|4.489019|4.153196|7.404330|36.858105| |1.994902|1.871391|1.984735|2.306019|2.558587|2.321731|3.173372|5.076584|4.322544|7.372996|4.763585|0.114823|7.371490|0.185154|8.676158|0.216754|0.180606|4.298908|3.938729|0.090728|3.632780|5.643604|3.557392|3.357062|2.768782|2.485216|2.559427|3.008304|4.140661|3.651380|6.452827|12.337099|36.858105| |2.011695|1.852870|1.926643|2.217326|2.513711|2.348568|3.098272|4.759928|3.731605|6.254345|3.928824|0.093539|5.372364|0.130182|7.639268|0.276587|0.160251|3.978488|3.569166|0.082658|3.498260|5.705063|3.577907|3.610626|3.002989|2.617157|2.600212|2.974566|3.896848|3.274139|5.527607|7.336290|12.501651|36.858105| |2.214311|2.004639|2.060083|2.373382|2.753691|2.616176|3.402605|5.287871|3.910789|6.240343|4.148103|0.095630|5.454886|0.125481|8.997836|0.552890|0.181319|4.675876|4.049098|0.091743|4.090880|6.848078|4.400773|4.679497|3.733794|3.109798|3.016278|3.469339|4.345739|3.599962|5.798605|6.449382|7.821819|14.357418|73.516695| |1.844564|1.702632|1.759431|1.999539|2.247362|2.125957|2.710810|4.006724|3.100900|5.347674|3.179897|0.078078|4.064052|0.103075|5.680143|0.177201|0.120481|3.200830|2.925950|0.069815|2.913449|4.861023|2.978395|3.058808|2.651076|2.337777|2.298298|2.555922|3.346031|2.737558|4.671166|5.284689|8.024262|16.078564|15.496559|73.516695| |4.231969|4.786789|7.097114|10.912628|6.976942|4.760589|6.101704|7.608990|5.328790|9.814142|4.067280|0.112822|3.126489|0.079283|3.801022|0.070069|0.067942|2.934733|3.841341|0.110043|4.359556|6.801273|2.569746|2.439882|2.126159|1.971338|2.032389|2.300985|3.199614|2.652286|4.720767|2.984570|2.408517|2.234195|4.130593|3.574671|448.794386| |17.727757|8.907627|5.651302|4.972575|5.620512|8.933374|4.103700|4.697215|2.791672|4.586904|2.487594|0.064040|2.182144|0.054732|3.050629|0.061898|0.056209|2.424583|2.785255|0.078062|3.475467|7.133074|2.475477|2.635738|2.478222|2.231837|2.124389|2.225039|2.814773|2.125018|3.504288|2.106691|1.867367|1.907114|3.747206|3.134222|27.426171|0.500000| |8.901054|17.723332|8.941619|5.661053|4.916772|5.651187|3.534113|4.203912|2.638191|4.450834|2.354708|0.062960|2.019113|0.051736|2.734441|0.053342|0.050662|2.184414|2.558492|0.074470|3.002662|5.686098|2.154660|2.184829|2.047021|1.912269|1.886260|1.993836|2.619699|1.992951|3.375782|1.928353|1.695123|1.680964|3.217280|2.766511|31.764078|0.213977|0.500000| |5.648520|8.896334|17.749569|8.949655|5.624559|4.972659|4.064615|4.918790|3.208076|5.557631|2.772028|0.076196|2.283321|0.058854|2.966971|0.056080|0.054439|2.357411|2.883221|0.085285|3.293158|5.763714|2.212100|2.160800|1.967076|1.849101|1.875749|2.041602|2.773563|2.177016|3.785229|2.167171|1.853591|1.783580|3.352093|2.909882|54.795869|0.124019|0.214711|0.500000| |8.948143|5.662712|4.971765|5.687483|8.958310|17.738130|7.116061|7.232754|3.862354|6.122909|3.275268|0.080094|2.860768|0.068957|4.029663|0.084820|0.072030|3.135203|3.699689|0.097430|5.233691|11.374678|3.151035|3.449161|3.045819|2.600323|2.455078|2.659143|3.310395|2.574480|4.177686|2.806592|2.424129|2.513521|5.079945|4.046904|31.497429|0.216119|0.124304|0.107888|0.500000| |4.832067|4.009559|4.195988|5.591344|8.951211|7.420884|17.620150|12.522285|6.046680|9.497220|4.458895|0.103078|3.865003|0.088767|5.150312|0.112234|0.088671|3.722694|4.591259|0.111234|6.886510|11.979445|3.434333|3.619844|2.990960|2.538039|2.462406|2.786190|3.561180|2.924854|4.820364|4.013492|3.246902|3.314753|6.642501|5.181493|36.675935|0.115142|0.091181|0.096462|0.230502|0.500000| |4.256679|3.959419|4.613799|6.801745|8.843741|5.791866|17.660970|12.710164|7.556579|14.009512|4.773825|0.115505|3.904375|0.091878|4.746910|0.096442|0.082403|3.399918|4.367606|0.109426|5.723442|8.751006|2.971926|2.952087|2.480704|2.192119|2.193510|2.502509|3.344605|2.810737|4.833915|4.107772|3.185046|3.046032|5.720841|4.796781|53.093590|0.098531|0.090212|0.109250|0.149335|0.302178|0.500000| |2.919331|2.537305|2.511418|2.843065|3.420034|3.475437|3.903560|6.205946|3.887079|5.692384|4.205856|0.096334|4.360396|0.101255|8.201716|0.184061|0.147017|6.475566|5.418602|0.125121|6.114024|12.867250|8.917914|17.769639|8.903616|5.639565|4.909248|5.651928|5.872077|4.418354|6.317208|3.909833|3.627448|4.045050|9.834390|6.027883|20.627076|0.078319|0.063105|0.062244|0.109528|0.119449|0.092137|0.500000| |2.480984|2.178862|2.090295|2.242952|2.577109|2.743937|2.713959|4.021594|2.620037|4.050610|2.807675|0.069215|2.880189|0.072254|4.945842|0.106360|0.098343|4.001489|3.428014|0.088424|3.627428|7.586349|5.669790|8.913736|17.735529|8.926153|5.625224|4.995588|4.987719|3.343575|4.924718|2.639452|2.584697|2.869454|6.338495|4.598851|16.196158|0.069618|0.056072|0.052726|0.085209|0.081294|0.066341|0.215132|0.500000| |2.089545|1.910044|1.852044|1.946941|2.138077|2.226763|2.197063|3.303831|2.239709|3.503165|2.481557|0.063738|2.524113|0.066239|4.221915|0.081588|0.087141|3.575651|3.005963|0.081971|2.929463|5.771579|4.966312|5.637925|8.936242|17.719049|8.935549|5.704024|5.626781|3.390547|5.005340|2.242694|2.205723|2.332993|4.841449|3.776440|14.424833|0.058386|0.050128|0.047789|0.065972|0.063105|0.054884|0.124184|0.215796|0.500000| |1.986269|1.871908|1.866976|1.974375|2.110723|2.116502|2.178334|3.399908|2.389516|3.713657|2.787895|0.073754|2.815553|0.076508|4.683075|0.080538|0.098481|4.229442|3.405786|0.096665|3.024918|5.605450|5.600960|4.905695|5.611800|8.847265|17.722981|8.884771|9.243052|4.641675|6.676953|2.377243|2.304156|2.316222|4.655598|3.690443|15.113355|0.054147|0.049074|0.048885|0.060766|0.060554|0.055003|0.106789|0.123703|0.214171|0.500000| |1.995574|1.927288|1.997661|2.161572|2.261690|2.159499|2.387313|3.916863|2.918990|4.487012|3.707438|0.102842|3.720536|0.107086|5.988371|0.088330|0.126869|5.757857|4.444202|0.130853|3.444110|5.830291|5.890694|4.262077|3.932101|4.548591|6.715610|8.913207|26.041433|9.236808|13.051810|2.899335|2.722443|2.555179|4.955063|3.972533|17.353616|0.052825|0.049968|0.052907|0.060477|0.064207|0.061193|0.098696|0.089485|0.106931|0.191562|0.500000| 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